PubChemLite - 1'-hydroxy-gamma-carotene (C40H58O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C

InChI

InChI=1S/C40H58O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-15,18-25,28-29,41H,16-17,26-27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+

InChIKey

DROCAXVXABCPBS-BXJPXMKJSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	555.45608	243.4
[M+Na]+	577.43802	241.2
[M-H]-	553.44152	227.2
[M+NH4]+	572.48262	237.8
[M+K]+	593.41196	229.8
[M+H-H2O]+	537.44606	237.6
[M+HCOO]-	599.44700	239.3
[M+CH3COO]-	613.46265	255.1
[M+Na-2H]-	575.42347	229.5
[M]+	554.44825	229.6
[M]-	554.44935	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.45608

243.4

[M+Na]+

577.43802

241.2

[M-H]-

553.44152

227.2

[M+NH4]+

572.48262

237.8

[M+K]+

593.41196

229.8

[M+H-H2O]+

537.44606

237.6

[M+HCOO]-

599.44700

239.3

[M+CH3COO]-

613.46265

255.1

[M+Na-2H]-

575.42347

229.5

[M]+

554.44825

229.6

[M]-

554.44935

229.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1'-hydroxy-gamma-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe